1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

C24H20F2N2O4 — CID 70892409

IUPAC1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncccc1-c1ccc(C(=O)N2CCCC2C(=O)O)cc1-c1cccc(F)c1F
InChIInChI=1S/C24H20F2N2O4/c1-32-22-17(6-3-11-27-22)15-10-9-14(23(29)28-12-4-8-20(28)24(30)31)13-18(15)16-5-2-7-19(25)21(16)26/h2-3,5-7,9-11,13,20H,4,8,12H2,1H3,(H,30,31)
InChIKeyQDRXEBDWEQIBDJ-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.39
Rot. Bonds5

About 1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70892409) has the molecular formula C24H20F2N2O4 and a molecular weight of 438.43 g/mol. Its IUPAC name is 1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID70892409
Molecular FormulaC24H20F2N2O4
Molecular Weight438.43 g/mol
Exact Mass438.14
IUPAC Name1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncccc1-c1ccc(C(=O)N2CCCC2C(=O)O)cc1-c1cccc(F)c1F
InChIInChI=1S/C24H20F2N2O4/c1-32-22-17(6-3-11-27-22)15-10-9-14(23(29)28-12-4-8-20(28)24(30)31)13-18(15)16-5-2-7-19(25)21(16)26/h2-3,5-7,9-11,13,20H,4,8,12H2,1H3,(H,30,31)
InChIKeyQDRXEBDWEQIBDJ-UHFFFAOYSA-N
XLogP4.39
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 70892409) is 1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1ncccc1-c1ccc(C(=O)N2CCCC2C(=O)O)cc1-c1cccc(F)c1F.
What is the InChIKey of 1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QDRXEBDWEQIBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O4/c1-32-22-17(6-3-11-27-22)15-10-9-14(23(29)28-12-4-8-20(28)24(30)31)13-18(15)16-5-2-7-19(25)21(16)26/h2-3,5-7,9-11,13,20H,4,8,12H2,1H3,(H,30,31).
What are the key properties of 1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 438.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-difluorophenyl)-4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70892409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).